1-cyclopropyl-7-fluoro-4-oxo-8-(3-thiophen-2-ylpiperazin-1-yl)benzo[b][1,8]naphthyridine-3-carboxylic acid

C24H21FN4O3S — CID 54508638

IUPAC1-cyclopropyl-7-fluoro-4-oxo-8-(3-thiophen-2-ylpiperazin-1-yl)benzo[b][1,8]naphthyridine-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2nc3cc(N4CCNC(c5cccs5)C4)c(F)cc3cc2c1=O
InChIInChI=1S/C24H21FN4O3S/c25-17-9-13-8-15-22(30)16(24(31)32)11-29(14-3-4-14)23(15)27-18(13)10-20(17)28-6-5-26-19(12-28)21-2-1-7-33-21/h1-2,7-11,14,19,26H,3-6,12H2,(H,31,32)
InChIKeyYHNNWDJKGLFXCO-UHFFFAOYSA-N
MW464.52 g/mol
LogP3.93
Rot. Bonds4

About 1-cyclopropyl-7-fluoro-4-oxo-8-(3-thiophen-2-ylpiperazin-1-yl)benzo[b][1,8]naphthyridine-3-carboxylic acid

1-cyclopropyl-7-fluoro-4-oxo-8-(3-thiophen-2-ylpiperazin-1-yl)benzo[b][1,8]naphthyridine-3-carboxylic acid (PubChem CID 54508638) has the molecular formula C24H21FN4O3S and a molecular weight of 464.52 g/mol. Its IUPAC name is 1-cyclopropyl-7-fluoro-4-oxo-8-(3-thiophen-2-ylpiperazin-1-yl)benzo[b][1,8]naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-7-fluoro-4-oxo-8-(3-thiophen-2-ylpiperazin-1-yl)benzo[b][1,8]naphthyridine-3-carboxylic acid
PubChem CID54508638
Molecular FormulaC24H21FN4O3S
Molecular Weight464.52 g/mol
Exact Mass464.13
IUPAC Name1-cyclopropyl-7-fluoro-4-oxo-8-(3-thiophen-2-ylpiperazin-1-yl)benzo[b][1,8]naphthyridine-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2nc3cc(N4CCNC(c5cccs5)C4)c(F)cc3cc2c1=O
InChIInChI=1S/C24H21FN4O3S/c25-17-9-13-8-15-22(30)16(24(31)32)11-29(14-3-4-14)23(15)27-18(13)10-20(17)28-6-5-26-19(12-28)21-2-1-7-33-21/h1-2,7-11,14,19,26H,3-6,12H2,(H,31,32)
InChIKeyYHNNWDJKGLFXCO-UHFFFAOYSA-N
XLogP3.93
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

1-cyclopropyl-7-fluoro-8-[3-(4-fluorophenyl)piperazin-1-yl]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 54113196
8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-(3-thiophen-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 14127432
8-(3-amino-3-methylazetidin-1-yl)-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 19423649
1-cyclopropyl-7-[fluoro(methyl)amino]-4-oxo-8-piperazin-1-ylbenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 139789986
1-cyclopropyl-8-(4-ethylpiperazin-1-yl)-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 14700576
7-fluoro-1-methyl-8-(3-methylpiperazin-1-yl)-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 14700559
8-chloro-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 14700556
8-[(2S,3R)-3-amino-2-methylazetidin-1-yl]-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 67732729
1-ethyl-7-fluoro-4-oxo-8-(3-piperazin-1-ylazetidin-1-yl)benzo[b][1,8]naphthyridine-3-carboxylic acid
CID 19423706
1-cyclopropyl-6-fluoro-7-[3-(4-methylcyclohexyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 23313604
1-cyclopropyl-6-fluoro-4-oxo-7-[3-(3,4,5-trimethoxyphenyl)piperazin-1-yl]quinoline-3-carboxylic acid
CID 23313611
1-cyclopropyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 13471156

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-fluoro-4-oxo-8-(3-thiophen-2-ylpiperazin-1-yl)benzo[b][1,8]naphthyridine-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-7-fluoro-4-oxo-8-(3-thiophen-2-ylpiperazin-1-yl)benzo[b][1,8]naphthyridine-3-carboxylic acid (CID 54508638) is 1-cyclopropyl-7-fluoro-4-oxo-8-(3-thiophen-2-ylpiperazin-1-yl)benzo[b][1,8]naphthyridine-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-7-fluoro-4-oxo-8-(3-thiophen-2-ylpiperazin-1-yl)benzo[b][1,8]naphthyridine-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-7-fluoro-4-oxo-8-(3-thiophen-2-ylpiperazin-1-yl)benzo[b][1,8]naphthyridine-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2nc3cc(N4CCNC(c5cccs5)C4)c(F)cc3cc2c1=O.
What is the InChIKey of 1-cyclopropyl-7-fluoro-4-oxo-8-(3-thiophen-2-ylpiperazin-1-yl)benzo[b][1,8]naphthyridine-3-carboxylic acid?
The InChIKey is YHNNWDJKGLFXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O3S/c25-17-9-13-8-15-22(30)16(24(31)32)11-29(14-3-4-14)23(15)27-18(13)10-20(17)28-6-5-26-19(12-28)21-2-1-7-33-21/h1-2,7-11,14,19,26H,3-6,12H2,(H,31,32).
What are the key properties of 1-cyclopropyl-7-fluoro-4-oxo-8-(3-thiophen-2-ylpiperazin-1-yl)benzo[b][1,8]naphthyridine-3-carboxylic acid?
1-cyclopropyl-7-fluoro-4-oxo-8-(3-thiophen-2-ylpiperazin-1-yl)benzo[b][1,8]naphthyridine-3-carboxylic acid has a molecular weight of 464.52 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-fluoro-4-oxo-8-(3-thiophen-2-ylpiperazin-1-yl)benzo[b][1,8]naphthyridine-3-carboxylic acid is sourced from PubChem (CID 54508638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).